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Noradrenaline (Norepinephrine) Impurity 44

CAT: 1299-RM-N151844-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N151844-01Size:10 mg
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CAS Number
1416018-20-6
Synonyms
4- (2-aminoacetyl) cyclohexa-3,5-diene-1,2-dione
Molecular Formula
C8H7NO3
Molecular Weight
165.15
Target Alternative Name
Noradrenaline
Product Name Synonym
4- (2-aminoacetyl) cyclohexa-3,5-diene-1,2-dione

Chemical Information

Noradrenaline (Norepinephrine) Impurity 44
CAS Number1416018-20-6
PubChem CID129696169
IUPAC Name4-(2-aminoacetyl)cyclohexa-3,5-diene-1,2-dione
Molecular FormulaC8H7NO3
Molecular Weight165.15
XLogP-1.1
Topological Polar Surface Area77.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity312
SMILES
C1=CC(=O)C(=O)C=C1C(=O)CN
InChI
InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4,9H2
InChIKey
NKAVPSBHKLTKRZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Noradrenaline (Norepinephrine) Impurity 44
CAS: 1416018-20-6
CID: 129696169
Formula: C8H7NO3
MW: 165.15
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight165.15
XLogP3-1.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass165.042593085
Monoisotopic Mass165.042593085
Topological Polar Surface Area77.2 Ų
Heavy Atom Count12
Formal Charge0
Complexity312
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes